Issue about replica-exchangeumbrella sampling by 16 threads

From: 辛志宏 (xzhfood_at_njau.edu.cn)
Date: Thu Apr 16 2020 - 04:12:37 CDT

Dear all,
I installed the NAMD in paralle according to the installation tutorial and tested successfully with 16 threads using the following command:
mpirun -np 16 ./namd2 ./apoa1/apoa1.namd
However, there was a problem in the calculation of the replica-exchange umbrella sampling tutorial provided by NAMD. I would like to ask how to solve the problem. Thank you in advanced.

I also looked through the namd mailing list and find several topotic about the replica-exchange umbrella, but all of them failed for the error.

mkdir output; cd output
mkdir {0..15}; cd ..
$ mpirun -np 16 namd2 +replicas 16 job0.conf+stdout output/%d/job0.%d.log

Charm++> No provisioning argumentsspecified. Running with a single PE.
        Use +auto-provision to fully subscribe resources or +p1 to silence thismessage.
Charm++: standalone mode (not using charmrun)
------- Partition 0 Processor 0 Exiting:Called CmiAbort ------
Reason: +partitions other than 1 is notallowed for multicore build
Charm++> Running in Multicore mode: 1threads (PEs)
[0] Stack Traceback:
  [0:0]namd2 0x14fcc37
  [0:1]namd2 0x516d93
  [0:2] namd2 0x50c772
  [0:3]libc.so.6 0x2afb01d1b505 __libc_start_main
  [0:4]namd2 0x4118f5
Charm++> No provisioning argumentsspecified. Running with a single PE.
        Use +auto-provision to fully subscribe resources or +p1 to silence thismessage.
Charm++: standalone mode (not using charmrun)
Charm++> Running in Multicore mode: 1threads (PEs)
------- Partition 0 Processor 0 Exiting:Called CmiAbort ------
Reason: +partitions other than 1 is notallowed for multicore build
[0] Stack Traceback:
  [0:0]namd2 0x14fcc37
  [0:1]namd2 0x516d93
  [0:2]namd2 0x50c772
  [0:3]libc.so.6 0x2b28394c7505 __libc_start_main
  [0:4]namd2 0x4118f5
Charm++> No provisioning argumentsspecified. Running with a single PE.
        Use +auto-provision to fully subscribe resources or +p1 to silence thismessage.
Charm++: standalone mode (not using charmrun)
Charm++> Running in Multicore mode: 1threads (PEs)
------- Partition 0 Processor 0 Exiting:Called CmiAbort ------
Reason: +partitions other than 1 is not allowedfor multicore build

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